ethyl 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate

C12H12N2O4S — CID 3151731

IUPACethyl 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC2SC(=O)NC2=O)cc1
InChIInChI=1S/C12H12N2O4S/c1-2-18-11(16)7-3-5-8(6-4-7)13-10-9(15)14-12(17)19-10/h3-6,10,13H,2H2,1H3,(H,14,15,17)
InChIKeyLPAMRTFDJDDTDM-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.58
Rot. Bonds4

About ethyl 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate

ethyl 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate (PubChem CID 3151731) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is ethyl 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate
PubChem CID3151731
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Nameethyl 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC2SC(=O)NC2=O)cc1
InChIInChI=1S/C12H12N2O4S/c1-2-18-11(16)7-3-5-8(6-4-7)13-10-9(15)14-12(17)19-10/h3-6,10,13H,2H2,1H3,(H,14,15,17)
InChIKeyLPAMRTFDJDDTDM-UHFFFAOYSA-N
XLogP1.58
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate
CID 1359843
ethyl 4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 1247940
ethyl 1-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]-6-oxopyridine-3-carboxylate
CID 142623389
ethyl 4-(thian-4-ylamino)benzoate
CID 43511385
ethyl 4-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)amino]benzoate
CID 2850048
4-[[(5S)-3-[(4-ethoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
CID 7345760
ethyl 4-[(4,4-dimethylthian-3-yl)amino]benzoate
CID 79951721
ethyl 4-[[(5R)-3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate
CID 51566662
ethyl 4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate
CID 7780126
ethyl 4-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzoate
CID 56654570
ethyl 4-[(1-methylpiperidin-4-yl)amino]benzoate
CID 43321731
ethyl 4-(1-adamantylmethylamino)benzoate
CID 57474987

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate (CID 3151731) is ethyl 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate is CCOC(=O)c1ccc(NC2SC(=O)NC2=O)cc1.
What is the InChIKey of ethyl 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate?
The InChIKey is LPAMRTFDJDDTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-2-18-11(16)7-3-5-8(6-4-7)13-10-9(15)14-12(17)19-10/h3-6,10,13H,2H2,1H3,(H,14,15,17).
What are the key properties of ethyl 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate?
ethyl 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate has a molecular weight of 280.31 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate is sourced from PubChem (CID 3151731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).